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PUBCHEM-ZINC06094305

 MMsINC code: MMs03540466
Type: Ionized
Formula: C18H26ClN2O2S+
SMILES:   Clc1c2c(ccc1)c(S(=O)(=O)NCCCCCCCC[NH3+])ccc2
InChI:   InChI=1/C18H25ClN2O2S/c19-17-11-7-10-16-15(17)9-8-12-18(16)24(22,23)21-14-6-4-2-1-3-5-13-20/h7-12,21H,1-6,13-14,20H2/p+1

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Potential Energy
Epot(MMFF94)=17.3445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.937 g/mol  logS: -5.33952  SlogP: 3.354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080002  Sterimol/B1: 2.56951  Sterimol/B2: 5.10064  Sterimol/B3: 5.80381
  Sterimol/B4: 7.42574  Sterimol/L: 19.4353 
 
 Surface and Volume Properties
  Accessible surface: 657.465  Positive charged surface: 421.714  Negative charged surface: 228.669  Volume: 355.375
  Hydrophobic surface: 498.718  Hydrophilic surface: 158.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03540465
PUBCHEM-ZINC06094305